REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3knf_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 R N 0.835 121.327 120.500 -0.014 0.000 2.515 2 R HA 0.836 5.178 4.340 0.002 0.000 0.291 2 R C -1.736 174.518 176.300 -0.076 0.000 1.046 2 R CA -0.709 55.291 56.100 -0.167 0.000 0.914 2 R CB 2.221 32.349 30.300 -0.287 0.000 1.191 2 R HN 1.071 nan 8.270 nan 0.000 0.435 3 V N 3.310 123.121 119.914 -0.172 0.000 2.914 3 V HA 0.601 4.722 4.120 0.002 0.000 0.314 3 V C -1.182 174.890 176.094 -0.037 0.000 1.084 3 V CA -0.731 61.550 62.300 -0.033 0.000 0.963 3 V CB 2.471 34.297 31.823 0.005 0.000 1.025 3 V HN 0.462 nan 8.190 nan 0.000 0.432 4 V N 6.593 126.585 119.914 0.130 0.000 2.409 4 V HA 0.489 4.610 4.120 0.002 0.000 0.290 4 V C -0.499 175.678 176.094 0.138 0.000 1.017 4 V CA -0.554 61.865 62.300 0.198 0.000 0.841 4 V CB 1.613 33.627 31.823 0.317 0.000 1.003 4 V HN 0.657 nan 8.190 nan 0.000 0.426 5 I N 5.080 125.679 120.570 0.047 0.000 2.396 5 I HA 0.492 4.664 4.170 0.002 0.000 0.292 5 I C 0.079 176.180 176.117 -0.027 0.000 0.999 5 I CA -0.206 61.079 61.300 -0.025 0.000 1.310 5 I CB 1.339 39.293 38.000 -0.076 0.000 1.404 5 I HN 0.594 nan 8.210 nan 0.000 0.496 6 Q N 4.972 124.736 119.800 -0.060 0.000 2.292 6 Q HA 0.383 4.725 4.340 0.002 0.000 0.270 6 Q C -0.517 175.417 176.000 -0.110 0.000 1.024 6 Q CA -0.805 54.968 55.803 -0.051 0.000 0.768 6 Q CB 3.169 31.932 28.738 0.042 0.000 1.250 6 Q HN 0.477 nan 8.270 nan 0.000 0.447 7 R N 1.896 122.296 120.500 -0.166 0.000 2.442 7 R HA 0.326 4.668 4.340 0.002 0.000 0.291 7 R C -0.187 176.064 176.300 -0.081 0.000 1.069 7 R CA -0.046 55.928 56.100 -0.210 0.000 1.022 7 R CB 0.480 30.552 30.300 -0.379 0.000 0.976 7 R HN 0.501 nan 8.270 nan 0.000 0.443 8 V N 1.053 120.956 119.914 -0.017 0.000 3.155 8 V HA 0.497 4.619 4.120 0.002 0.000 0.313 8 V C -0.086 176.025 176.094 0.028 0.000 1.162 8 V CA -0.695 61.608 62.300 0.005 0.000 1.048 8 V CB 2.362 34.176 31.823 -0.014 0.000 1.092 8 V HN 0.839 nan 8.190 nan 0.000 0.447 9 K N 0.617 121.019 120.400 0.003 0.000 2.380 9 K HA 0.628 4.949 4.320 0.002 0.000 0.198 9 K C 0.474 177.046 176.600 -0.047 0.000 1.070 9 K CA 0.643 56.918 56.287 -0.020 0.000 1.040 9 K CB 1.199 33.703 32.500 0.006 0.000 0.903 9 K HN 1.147 nan 8.250 nan 0.000 0.549 10 G N 0.220 109.000 108.800 -0.033 0.000 2.430 10 G HA2 0.631 4.592 3.960 0.002 0.000 0.300 10 G HA3 0.631 4.592 3.960 0.002 0.000 0.300 10 G C -1.887 172.997 174.900 -0.026 0.000 1.330 10 G CA -0.232 44.848 45.100 -0.034 0.000 0.813 10 G HN 0.086 nan 8.290 nan 0.000 0.487 11 A N -0.698 122.107 122.820 -0.025 0.000 2.581 11 A HA 0.578 4.899 4.320 0.002 0.000 0.309 11 A C -1.616 175.956 177.584 -0.021 0.000 1.022 11 A CA -0.443 51.580 52.037 -0.023 0.000 0.833 11 A CB 0.308 19.286 19.000 -0.037 0.000 1.208 11 A HN 1.146 nan 8.150 nan 0.000 0.388 12 I N 2.839 123.400 120.570 -0.015 0.000 2.420 12 I HA 0.360 4.531 4.170 0.002 0.000 0.282 12 I C -0.424 175.683 176.117 -0.016 0.000 1.019 12 I CA -0.487 60.805 61.300 -0.013 0.000 1.130 12 I CB 1.521 39.517 38.000 -0.007 0.000 1.262 12 I HN 0.685 nan 8.210 nan 0.000 0.454 13 L N 6.222 127.432 121.223 -0.021 0.000 2.305 13 L HA 0.479 4.821 4.340 0.002 0.000 0.281 13 L C -0.080 176.774 176.870 -0.027 0.000 1.085 13 L CA 0.502 55.325 54.840 -0.029 0.000 0.813 13 L CB 1.035 43.077 42.059 -0.027 0.000 1.157 13 L HN 0.587 nan 8.230 nan 0.000 0.436 14 S N 2.725 118.398 115.700 -0.044 0.000 2.740 14 S HA 0.853 5.324 4.470 0.002 0.000 0.300 14 S C -1.037 173.535 174.600 -0.048 0.000 1.147 14 S CA -0.330 57.852 58.200 -0.031 0.000 0.871 14 S CB 2.216 65.407 63.200 -0.015 0.000 1.173 14 S HN 0.607 nan 8.310 nan 0.000 0.510 15 V N -1.365 118.546 119.914 -0.005 0.000 3.232 15 V HA 0.672 4.793 4.120 0.002 0.000 0.303 15 V C -0.864 175.276 176.094 0.075 0.000 1.311 15 V CA -1.220 61.095 62.300 0.026 0.000 1.061 15 V CB 1.498 33.340 31.823 0.031 0.000 1.085 15 V HN 0.818 nan 8.190 nan 0.000 0.447 27 L N 1.518 122.766 121.223 0.041 0.000 2.454 27 L HA 0.430 4.772 4.340 0.002 0.000 0.256 27 L C 0.032 176.922 176.870 0.034 0.000 1.136 27 L CA 0.060 54.929 54.840 0.047 0.000 0.804 27 L CB 1.194 43.280 42.059 0.045 0.000 1.181 27 L HN 0.038 nan 8.230 nan 0.000 0.469 28 E N 1.218 121.436 120.200 0.029 0.000 2.321 28 E HA 0.301 4.652 4.350 0.002 0.000 0.281 28 E C -1.435 175.173 176.600 0.014 0.000 0.910 28 E CA -0.620 55.792 56.400 0.021 0.000 0.770 28 E CB 1.753 31.468 29.700 0.024 0.000 1.225 28 E HN 0.419 nan 8.360 nan 0.000 0.417 29 I N 5.897 126.473 120.570 0.010 0.000 2.471 29 I HA 0.097 4.268 4.170 0.002 0.000 0.286 29 I C 1.098 177.219 176.117 0.007 0.000 1.079 29 I CA 0.239 61.542 61.300 0.005 0.000 1.398 29 I CB 0.553 38.555 38.000 0.004 0.000 1.403 29 I HN 0.586 nan 8.210 nan 0.000 0.530 30 I N 1.358 121.931 120.570 0.005 0.000 4.403 30 I HA 0.367 4.539 4.170 0.002 0.000 0.331 30 I C 0.336 176.458 176.117 0.008 0.000 1.327 30 I CA 0.313 61.619 61.300 0.010 0.000 1.175 30 I CB 0.534 38.544 38.000 0.016 0.000 1.165 30 I HN 0.353 nan 8.210 nan 0.000 0.413 31 S N 0.409 116.109 115.700 0.001 0.000 2.688 31 S HA 0.760 5.232 4.470 0.002 0.000 0.275 31 S C -1.638 172.956 174.600 -0.010 0.000 1.175 31 S CA -0.689 57.509 58.200 -0.004 0.000 0.818 31 S CB 1.767 64.965 63.200 -0.004 0.000 1.157 31 S HN 0.482 nan 8.310 nan 0.000 0.482 32 E N 0.303 120.494 120.200 -0.014 0.000 3.127 32 E HA 0.475 4.826 4.350 0.002 0.000 0.338 32 E C -1.317 175.270 176.600 -0.020 0.000 1.049 32 E CA -0.716 55.673 56.400 -0.017 0.000 0.864 32 E CB 0.298 29.991 29.700 -0.012 0.000 1.247 32 E HN 0.655 nan 8.360 nan 0.000 0.452 33 I N -1.323 119.231 120.570 -0.026 0.000 3.108 33 I HA 0.649 4.820 4.170 0.002 0.000 0.312 33 I C -0.413 175.680 176.117 -0.039 0.000 1.095 33 I CA -1.118 60.164 61.300 -0.029 0.000 1.000 33 I CB 2.019 40.002 38.000 -0.028 0.000 1.229 33 I HN 0.328 nan 8.210 nan 0.000 0.454 34 K N 1.287 121.653 120.400 -0.056 0.000 2.660 34 K HA 0.362 4.684 4.320 0.002 0.000 0.262 34 K C -0.276 176.234 176.600 -0.149 0.000 0.981 34 K CA -0.719 55.515 56.287 -0.088 0.000 1.532 34 K CB -0.280 32.164 32.500 -0.092 0.000 2.490 34 K HN 0.634 nan 8.250 nan 0.000 0.886 35 N N 1.006 119.530 118.700 -0.293 0.000 2.356 35 N HA 0.122 4.863 4.740 0.002 0.000 0.252 35 N C 0.535 175.775 175.510 -0.450 0.000 1.241 35 N CA 0.879 53.630 53.050 -0.497 0.000 0.861 35 N CB 0.548 38.341 38.487 -1.157 0.000 1.075 35 N HN 0.672 nan 8.380 nan 0.000 0.461 36 G N 0.348 109.117 108.800 -0.053 0.000 2.404 36 G HA2 0.262 4.223 3.960 0.002 0.000 0.253 36 G HA3 0.262 4.223 3.960 0.002 0.000 0.253 36 G C -1.736 173.327 174.900 0.272 0.000 1.253 36 G CA -0.781 44.448 45.100 0.215 0.000 0.917 36 G HN 0.375 nan 8.290 nan 0.000 0.480 37 L N 0.287 121.605 121.223 0.157 0.000 2.333 37 L HA 0.697 5.039 4.340 0.002 0.000 0.263 37 L C -0.509 176.319 176.870 -0.070 0.000 1.014 37 L CA -1.040 53.815 54.840 0.024 0.000 0.820 37 L CB 2.339 44.407 42.059 0.016 0.000 1.352 37 L HN 0.454 nan 8.230 nan 0.000 0.421 38 I N 1.268 121.745 120.570 -0.154 0.000 2.362 38 I HA 0.295 4.467 4.170 0.002 0.000 0.289 38 I C -1.038 174.850 176.117 -0.381 0.000 0.994 38 I CA -0.229 60.884 61.300 -0.312 0.000 1.158 38 I CB 1.582 39.340 38.000 -0.403 0.000 1.315 38 I HN 0.648 nan 8.210 nan 0.000 0.451 39 C N 7.722 126.807 119.300 -0.358 0.000 2.225 39 C HA 0.366 4.828 4.460 0.002 0.000 0.323 39 C C -0.042 174.808 174.990 -0.233 0.000 1.164 39 C CA -0.629 58.256 59.018 -0.221 0.000 1.565 39 C CB -0.756 26.925 27.740 -0.098 0.000 2.124 39 C HN 0.432 nan 8.230 nan 0.000 0.461 40 F N 3.998 123.962 119.950 0.023 0.000 2.439 40 F HA 0.415 4.943 4.527 0.002 0.000 0.356 40 F C 0.211 176.043 175.800 0.053 0.000 1.161 40 F CA -0.365 57.651 58.000 0.026 0.000 1.151 40 F CB 0.281 39.284 39.000 0.006 0.000 1.222 40 F HN 0.392 nan 8.300 nan 0.000 0.558 41 L N 3.679 125.051 121.223 0.248 0.000 2.325 41 L HA 0.857 5.198 4.340 0.002 0.000 0.281 41 L C -0.211 176.810 176.870 0.252 0.000 1.004 41 L CA -0.123 54.860 54.840 0.237 0.000 0.823 41 L CB 1.559 43.791 42.059 0.289 0.000 1.236 41 L HN 0.504 nan 8.230 nan 0.000 0.415 42 G N 5.236 114.174 108.800 0.229 0.000 2.530 42 G HA2 0.603 4.564 3.960 0.002 0.000 0.316 42 G HA3 0.603 4.564 3.960 0.002 0.000 0.316 42 G C -1.233 173.946 174.900 0.465 0.000 1.298 42 G CA -0.492 44.794 45.100 0.310 0.000 0.948 42 G HN 0.438 nan 8.290 nan 0.000 0.486 43 I N 2.668 123.515 120.570 0.462 0.000 2.342 43 I HA 0.226 4.397 4.170 0.002 0.000 0.291 43 I C 0.802 177.054 176.117 0.225 0.000 1.010 43 I CA -0.891 60.609 61.300 0.334 0.000 1.308 43 I CB 1.006 39.084 38.000 0.130 0.000 1.400 43 I HN 0.472 nan 8.210 nan 0.000 0.488 44 H N 6.219 125.355 119.070 0.110 0.000 2.607 44 H HA 0.207 4.764 4.556 0.002 0.000 0.367 44 H C 1.110 176.296 175.328 -0.236 0.000 1.181 44 H CA 0.521 56.388 56.048 -0.300 0.000 1.402 44 H CB 1.130 31.075 29.762 0.306 0.000 1.474 44 H HN 0.667 nan 8.280 nan 0.000 0.596 45 K N 2.903 123.041 120.400 -0.437 0.000 2.152 45 K HA -0.130 4.191 4.320 0.002 0.000 0.206 45 K C 1.148 177.807 176.600 0.098 0.000 1.048 45 K CA 1.862 58.053 56.287 -0.159 0.000 0.933 45 K CB -0.318 32.026 32.500 -0.260 0.000 0.721 45 K HN 0.751 nan 8.250 nan 0.000 0.447 46 N N 0.574 119.503 118.700 0.381 0.000 2.184 46 N HA 0.050 4.791 4.740 0.002 0.000 0.206 46 N C -0.791 174.798 175.510 0.132 0.000 1.151 46 N CA -0.323 52.819 53.050 0.153 0.000 0.878 46 N CB 0.340 38.855 38.487 0.046 0.000 1.014 46 N HN 0.375 nan 8.380 nan 0.000 0.512 47 D N 1.943 122.439 120.400 0.159 0.000 2.563 47 D HA -0.035 4.607 4.640 0.002 0.000 0.229 47 D C 1.106 177.514 176.300 0.179 0.000 1.159 47 D CA 0.955 55.032 54.000 0.129 0.000 0.869 47 D CB 0.868 41.642 40.800 -0.044 0.000 1.203 47 D HN 0.283 nan 8.370 nan 0.000 0.478 48 T N -1.997 112.735 114.554 0.297 0.000 2.807 48 T HA 0.217 4.569 4.350 0.002 0.000 0.277 48 T C 0.851 175.899 174.700 0.579 0.000 1.006 48 T CA -0.958 61.387 62.100 0.407 0.000 1.006 48 T CB 0.836 69.859 68.868 0.258 0.000 1.274 48 T HN 0.593 nan 8.240 nan 0.000 0.569 49 W N 0.439 121.877 121.300 0.230 0.000 2.595 49 W HA -0.013 4.648 4.660 0.002 0.000 0.257 49 W C 1.520 178.107 176.519 0.112 0.000 1.267 49 W CA 0.487 57.909 57.345 0.128 0.000 1.300 49 W CB 0.212 29.691 29.460 0.031 0.000 1.120 49 W HN 0.780 nan 8.180 nan 0.000 0.618 50 E N 0.817 121.095 120.200 0.129 0.000 2.077 50 E HA -0.213 4.138 4.350 0.002 0.000 0.193 50 E C 1.276 177.869 176.600 -0.011 0.000 0.989 50 E CA 1.778 58.189 56.400 0.018 0.000 0.800 50 E CB -0.398 29.339 29.700 0.061 0.000 0.746 50 E HN 0.400 nan 8.360 nan 0.000 0.452 51 D N 0.953 121.390 120.400 0.062 0.000 2.144 51 D HA -0.092 4.550 4.640 0.002 0.000 0.200 51 D C 1.879 178.212 176.300 0.054 0.000 0.978 51 D CA 1.361 55.395 54.000 0.055 0.000 0.833 51 D CB -0.166 40.689 40.800 0.092 0.000 0.961 51 D HN 0.158 nan 8.370 nan 0.000 0.470 52 A N 0.628 123.449 122.820 0.003 0.000 1.845 52 A HA -0.126 4.196 4.320 0.002 0.000 0.215 52 A C 2.186 179.535 177.584 -0.392 0.000 1.195 52 A CA 1.004 52.935 52.037 -0.177 0.000 0.616 52 A CB -1.013 17.657 19.000 -0.550 0.000 0.832 52 A HN 0.180 nan 8.150 nan 0.000 0.443 53 L N -2.103 118.745 121.223 -0.626 0.000 2.043 53 L HA -0.249 4.092 4.340 0.002 0.000 0.212 53 L C 2.556 179.266 176.870 -0.268 0.000 1.075 53 L CA 1.955 56.495 54.840 -0.500 0.000 0.752 53 L CB -0.626 41.148 42.059 -0.475 0.000 0.891 53 L HN 0.594 nan 8.230 nan 0.000 0.432 54 Y N 0.385 120.534 120.300 -0.251 0.000 2.070 54 Y HA -0.338 4.213 4.550 0.002 0.000 0.280 54 Y C 2.508 178.310 175.900 -0.163 0.000 1.148 54 Y CA 1.740 59.738 58.100 -0.171 0.000 1.125 54 Y CB -0.083 38.303 38.460 -0.125 0.000 0.975 54 Y HN -0.037 nan 8.280 nan 0.000 0.492 55 I N 0.581 121.165 120.570 0.023 0.000 2.087 55 I HA -0.377 3.795 4.170 0.002 0.000 0.240 55 I C 2.481 178.511 176.117 -0.145 0.000 1.054 55 I CA 1.939 63.232 61.300 -0.013 0.000 1.311 55 I CB -1.549 36.496 38.000 0.076 0.000 1.024 55 I HN 0.352 nan 8.210 nan 0.000 0.402 56 I N 0.081 120.465 120.570 -0.309 0.000 2.194 56 I HA -0.332 3.840 4.170 0.002 0.000 0.246 56 I C 2.787 178.639 176.117 -0.441 0.000 1.093 56 I CA 1.493 62.400 61.300 -0.655 0.000 1.355 56 I CB -0.566 36.916 38.000 -0.863 0.000 1.046 56 I HN 0.215 nan 8.210 nan 0.000 0.413 57 R N 1.045 121.320 120.500 -0.375 0.000 2.096 57 R HA -0.162 4.179 4.340 0.002 0.000 0.235 57 R C 2.204 178.319 176.300 -0.309 0.000 1.127 57 R CA 1.282 57.181 56.100 -0.334 0.000 0.968 57 R CB 0.102 30.188 30.300 -0.356 0.000 0.861 57 R HN 0.172 nan 8.270 nan 0.000 0.440 58 K N -0.271 119.925 120.400 -0.339 0.000 2.098 58 K HA -0.013 4.309 4.320 0.002 0.000 0.203 58 K C 2.130 178.648 176.600 -0.137 0.000 1.051 58 K CA 0.891 57.020 56.287 -0.263 0.000 0.957 58 K CB -0.610 31.712 32.500 -0.296 0.000 0.738 58 K HN 0.224 nan 8.250 nan 0.000 0.447 59 C N 1.127 120.386 119.300 -0.068 0.000 2.413 59 C HA -0.037 4.425 4.460 0.002 0.000 0.277 59 C C 2.739 177.760 174.990 0.051 0.000 1.265 59 C CA 0.641 59.690 59.018 0.052 0.000 1.752 59 C CB -0.840 27.066 27.740 0.277 0.000 1.998 59 C HN 0.336 nan 8.230 nan 0.000 0.489 60 L N -0.011 121.199 121.223 -0.021 0.000 2.307 60 L HA 0.053 4.395 4.340 0.002 0.000 0.211 60 L C 2.020 178.819 176.870 -0.118 0.000 1.099 60 L CA 1.015 55.810 54.840 -0.075 0.000 0.816 60 L CB -0.295 41.685 42.059 -0.132 0.000 0.952 60 L HN 0.375 nan 8.230 nan 0.000 0.455 61 N N -0.919 117.713 118.700 -0.113 0.000 2.181 61 N HA 0.214 4.955 4.740 0.002 0.000 0.207 61 N C 0.237 175.702 175.510 -0.074 0.000 1.182 61 N CA -0.040 52.949 53.050 -0.102 0.000 0.893 61 N CB 0.877 39.292 38.487 -0.120 0.000 1.032 61 N HN 0.126 nan 8.380 nan 0.000 0.513 62 L N 1.731 122.908 121.223 -0.077 0.000 2.416 62 L HA 0.168 4.509 4.340 0.002 0.000 0.272 62 L C 0.278 177.123 176.870 -0.041 0.000 1.161 62 L CA 0.069 54.860 54.840 -0.083 0.000 0.845 62 L CB 0.608 42.593 42.059 -0.123 0.000 1.119 62 L HN -0.208 nan 8.230 nan 0.000 0.464 63 R N 4.773 125.247 120.500 -0.043 0.000 2.522 63 R HA 0.282 4.623 4.340 0.002 0.000 0.290 63 R C -0.124 176.112 176.300 -0.106 0.000 1.216 63 R CA -0.087 56.033 56.100 0.034 0.000 1.250 63 R CB 0.248 30.599 30.300 0.085 0.000 1.143 63 R HN 0.550 nan 8.270 nan 0.000 0.553 64 L N 1.587 122.667 121.223 -0.238 0.000 2.848 64 L HA 0.381 4.722 4.340 0.002 0.000 0.240 64 L C -0.246 176.187 176.870 -0.729 0.000 1.232 64 L CA -0.312 54.058 54.840 -0.783 0.000 1.031 64 L CB -0.029 41.489 42.059 -0.902 0.000 1.338 64 L HN 0.403 nan 8.230 nan 0.000 0.509 65 W N -0.419 120.934 121.300 0.087 0.000 3.031 65 W HA 0.359 5.020 4.660 0.002 0.000 0.337 65 W C -0.526 176.250 176.519 0.428 0.000 1.187 65 W CA -0.820 56.704 57.345 0.299 0.000 1.166 65 W CB 1.966 31.522 29.460 0.160 0.000 1.437 65 W HN -0.149 nan 8.180 nan 0.000 0.551 66 N N 1.234 120.292 118.700 0.596 0.000 2.492 66 N HA 0.209 4.951 4.740 0.002 0.000 0.289 66 N C -0.638 174.998 175.510 0.211 0.000 1.133 66 N CA -0.057 53.179 53.050 0.311 0.000 0.961 66 N CB 0.843 39.429 38.487 0.167 0.000 1.186 66 N HN 0.247 nan 8.380 nan 0.000 0.493 67 N N 2.175 120.947 118.700 0.120 0.000 2.898 67 N HA 0.120 4.862 4.740 0.002 0.000 0.245 67 N C -0.928 174.605 175.510 0.038 0.000 1.185 67 N CA -0.262 52.831 53.050 0.070 0.000 0.879 67 N CB 0.233 38.751 38.487 0.051 0.000 1.157 67 N HN 0.533 nan 8.380 nan 0.000 0.503 68 D N 0.287 120.710 120.400 0.039 0.000 3.608 68 D HA -0.336 4.306 4.640 0.002 0.000 0.152 68 D C 1.148 177.446 176.300 -0.004 0.000 0.971 68 D CA 0.934 54.945 54.000 0.017 0.000 1.072 68 D CB -0.558 40.249 40.800 0.012 0.000 0.507 68 D HN 0.403 nan 8.370 nan 0.000 0.520 69 N N 1.828 120.521 118.700 -0.012 0.000 2.005 69 N HA -0.141 4.600 4.740 0.002 0.000 0.199 69 N C 0.990 176.470 175.510 -0.049 0.000 1.054 69 N CA 2.251 55.282 53.050 -0.030 0.000 0.864 69 N CB -0.645 37.828 38.487 -0.023 0.000 1.063 69 N HN 0.703 nan 8.380 nan 0.000 0.428 70 K N 1.930 122.312 120.400 -0.029 0.000 2.550 70 K HA 0.047 4.368 4.320 0.002 0.000 0.280 70 K C 0.427 176.995 176.600 -0.054 0.000 0.987 70 K CA 0.542 56.812 56.287 -0.029 0.000 1.048 70 K CB -0.786 31.716 32.500 0.005 0.000 0.879 70 K HN 0.510 nan 8.250 nan 0.000 0.491 71 T N -1.691 112.798 114.554 -0.108 0.000 2.823 71 T HA 0.531 4.883 4.350 0.002 0.000 0.279 71 T C 0.006 174.696 174.700 -0.017 0.000 0.998 71 T CA -0.220 61.726 62.100 -0.257 0.000 0.994 71 T CB 0.020 68.535 68.868 -0.588 0.000 0.960 71 T HN 1.014 nan 8.240 nan 0.000 0.448 72 W N 1.049 122.372 121.300 0.039 0.000 5.563 72 W HA -0.204 4.457 4.660 0.002 0.000 0.396 72 W C 0.233 176.782 176.519 0.050 0.000 1.519 72 W CA 0.035 57.403 57.345 0.038 0.000 0.953 72 W CB -1.435 28.030 29.460 0.008 0.000 2.691 72 W HN 0.886 nan 8.180 nan 0.000 1.444 73 D N 0.135 120.724 120.400 0.315 0.000 2.324 73 D HA -0.000 4.641 4.640 0.002 0.000 0.212 73 D C 1.055 177.454 176.300 0.164 0.000 0.984 73 D CA 1.136 55.247 54.000 0.185 0.000 0.885 73 D CB 0.373 41.244 40.800 0.118 0.000 0.996 73 D HN -0.237 nan 8.370 nan 0.000 0.505 74 K N 0.994 121.528 120.400 0.223 0.000 2.203 74 K HA 0.353 4.674 4.320 0.002 0.000 0.251 74 K C -0.231 176.533 176.600 0.272 0.000 0.944 74 K CA -0.747 55.634 56.287 0.156 0.000 0.829 74 K CB 1.524 34.046 32.500 0.035 0.000 1.125 74 K HN 0.171 nan 8.250 nan 0.000 0.430 75 N N -1.236 117.554 118.700 0.149 0.000 2.671 75 N HA 0.153 4.894 4.740 0.002 0.000 0.303 75 N C 0.762 176.338 175.510 0.110 0.000 1.277 75 N CA -0.801 52.390 53.050 0.234 0.000 0.933 75 N CB 0.139 38.670 38.487 0.074 0.000 1.190 75 N HN 0.085 nan 8.380 nan 0.000 0.600 76 V N -0.127 119.920 119.914 0.221 0.000 2.490 76 V HA -0.183 3.938 4.120 0.002 0.000 0.250 76 V C 1.834 177.782 176.094 -0.243 0.000 1.061 76 V CA 1.880 64.198 62.300 0.031 0.000 1.064 76 V CB -0.722 31.227 31.823 0.211 0.000 0.670 76 V HN 0.673 nan 8.190 nan 0.000 0.461 77 K N -0.689 119.536 120.400 -0.290 0.000 2.076 77 K HA -0.086 4.236 4.320 0.002 0.000 0.204 77 K C 1.684 178.163 176.600 -0.203 0.000 1.051 77 K CA 1.290 57.385 56.287 -0.320 0.000 0.949 77 K CB -0.330 31.968 32.500 -0.336 0.000 0.726 77 K HN 0.385 nan 8.250 nan 0.000 0.443 78 D N 0.832 121.114 120.400 -0.197 0.000 2.421 78 D HA -0.138 4.503 4.640 0.002 0.000 0.223 78 D C 1.053 177.170 176.300 -0.305 0.000 0.979 78 D CA 1.118 55.005 54.000 -0.188 0.000 0.959 78 D CB 0.081 40.800 40.800 -0.134 0.000 0.874 78 D HN 0.180 nan 8.370 nan 0.000 0.513 79 L N -1.427 119.516 121.223 -0.467 0.000 3.174 79 L HA 0.209 4.550 4.340 0.002 0.000 0.283 79 L C 0.706 177.284 176.870 -0.486 0.000 1.187 79 L CA -0.114 54.299 54.840 -0.712 0.000 1.018 79 L CB 0.247 41.341 42.059 -1.608 0.000 1.433 79 L HN -0.104 nan 8.230 nan 0.000 0.593 80 N N -0.640 117.928 118.700 -0.219 0.000 2.829 80 N HA -0.206 4.535 4.740 0.002 0.000 0.250 80 N C -0.383 175.234 175.510 0.177 0.000 1.090 80 N CA -0.034 53.036 53.050 0.034 0.000 0.781 80 N CB -0.377 38.115 38.487 0.010 0.000 1.124 80 N HN 0.132 nan 8.380 nan 0.000 0.559 81 Y N 1.280 121.555 120.300 -0.041 0.000 2.260 81 Y HA 0.290 4.841 4.550 0.002 0.000 0.339 81 Y C 1.206 177.178 175.900 0.120 0.000 1.317 81 Y CA -0.015 58.055 58.100 -0.049 0.000 1.514 81 Y CB 0.376 38.684 38.460 -0.252 0.000 1.382 81 Y HN 0.078 nan 8.280 nan 0.000 0.581 82 E N 0.143 120.488 120.200 0.242 0.000 2.232 82 E HA 0.556 4.907 4.350 0.002 0.000 0.265 82 E C -1.467 175.237 176.600 0.173 0.000 1.001 82 E CA -0.708 55.809 56.400 0.194 0.000 0.870 82 E CB 1.157 30.903 29.700 0.076 0.000 1.175 82 E HN 0.235 nan 8.360 nan 0.000 0.407 83 L N 2.250 123.554 121.223 0.134 0.000 2.342 83 L HA 0.336 4.678 4.340 0.002 0.000 0.276 83 L C -1.330 175.496 176.870 -0.074 0.000 0.997 83 L CA -0.449 54.409 54.840 0.031 0.000 0.838 83 L CB 1.216 43.288 42.059 0.022 0.000 1.224 83 L HN 0.341 nan 8.230 nan 0.000 0.416 84 L N 5.235 126.399 121.223 -0.098 0.000 2.307 84 L HA 0.665 5.007 4.340 0.002 0.000 0.282 84 L C -0.786 175.966 176.870 -0.196 0.000 1.051 84 L CA 0.127 54.889 54.840 -0.130 0.000 0.804 84 L CB 0.977 42.966 42.059 -0.116 0.000 1.197 84 L HN 0.431 nan 8.230 nan 0.000 0.431 85 I N 5.510 125.976 120.570 -0.173 0.000 2.512 85 I HA 0.439 4.610 4.170 0.002 0.000 0.287 85 I C -1.177 174.968 176.117 0.048 0.000 1.069 85 I CA -0.696 60.515 61.300 -0.148 0.000 1.056 85 I CB 2.061 39.876 38.000 -0.309 0.000 1.229 85 I HN 0.234 nan 8.210 nan 0.000 0.429 86 V N 4.100 124.037 119.914 0.038 0.000 2.604 86 V HA 0.365 4.486 4.120 0.002 0.000 0.305 86 V C 0.118 176.296 176.094 0.140 0.000 1.043 86 V CA -0.680 61.680 62.300 0.100 0.000 0.888 86 V CB 2.008 33.865 31.823 0.057 0.000 0.995 86 V HN 0.758 nan 8.190 nan 0.000 0.429 87 S N 2.661 118.326 115.700 -0.059 0.000 2.548 87 S HA 0.410 4.881 4.470 0.002 0.000 0.277 87 S C -0.323 174.240 174.600 -0.063 0.000 1.315 87 S CA -0.155 57.978 58.200 -0.112 0.000 1.050 87 S CB 0.655 63.508 63.200 -0.578 0.000 0.918 87 S HN 0.749 nan 8.310 nan 0.000 0.497 88 Q N 4.101 123.930 119.800 0.048 0.000 3.021 88 Q HA 0.303 4.645 4.340 0.002 0.000 0.234 88 Q C 0.000 176.005 176.000 0.008 0.000 0.930 88 Q CA -0.485 55.306 55.803 -0.020 0.000 0.714 88 Q CB 0.018 28.769 28.738 0.022 0.000 1.325 88 Q HN 0.762 nan 8.270 nan 0.000 0.473 89 F N 0.137 120.060 119.950 -0.044 0.000 2.365 89 F HA 0.056 4.584 4.527 0.002 0.000 0.300 89 F C 1.610 177.475 175.800 0.109 0.000 1.090 89 F CA 1.079 59.112 58.000 0.055 0.000 1.408 89 F CB -0.541 38.412 39.000 -0.079 0.000 1.060 89 F HN 0.406 nan 8.300 nan 0.000 0.534 90 T N -1.215 112.886 114.554 -0.754 0.000 3.098 90 T HA -0.021 4.331 4.350 0.002 0.000 0.266 90 T C 1.663 176.357 174.700 -0.010 0.000 1.145 90 T CA 0.817 62.663 62.100 -0.424 0.000 1.092 90 T CB -0.894 67.633 68.868 -0.568 0.000 0.908 90 T HN 0.535 nan 8.240 nan 0.000 0.526 91 L N -0.980 120.222 121.223 -0.036 0.000 2.353 91 L HA 0.131 4.472 4.340 0.002 0.000 0.220 91 L C 1.296 178.100 176.870 -0.111 0.000 1.133 91 L CA 0.955 55.751 54.840 -0.073 0.000 0.798 91 L CB -0.393 41.602 42.059 -0.108 0.000 0.922 91 L HN 0.293 nan 8.230 nan 0.000 0.445 92 F N -0.352 119.724 119.950 0.211 0.000 2.641 92 F HA 0.248 4.776 4.527 0.002 0.000 0.302 92 F C 1.579 177.525 175.800 0.243 0.000 1.098 92 F CA -0.614 57.526 58.000 0.233 0.000 1.318 92 F CB -0.018 39.121 39.000 0.233 0.000 1.035 92 F HN -0.137 nan 8.300 nan 0.000 0.551 93 G N 1.047 110.057 108.800 0.350 0.000 2.354 93 G HA2 0.002 3.963 3.960 0.002 0.000 0.266 93 G HA3 0.002 3.963 3.960 0.002 0.000 0.266 93 G C -0.089 174.758 174.900 -0.088 0.000 1.242 93 G CA -0.303 44.763 45.100 -0.057 0.000 0.923 93 G HN 0.080 nan 8.290 nan 0.000 0.476 94 N N 0.567 119.187 118.700 -0.132 0.000 2.525 94 N HA 0.189 4.931 4.740 0.002 0.000 0.271 94 N C 1.255 176.690 175.510 -0.125 0.000 1.194 94 N CA 0.310 53.310 53.050 -0.083 0.000 0.964 94 N CB 1.313 39.768 38.487 -0.052 0.000 1.126 94 N HN 0.459 nan 8.380 nan 0.000 0.452 95 T N -1.159 113.346 114.554 -0.082 0.000 3.111 95 T HA 0.253 4.604 4.350 0.002 0.000 0.284 95 T C 1.094 175.759 174.700 -0.060 0.000 0.983 95 T CA -0.220 61.833 62.100 -0.079 0.000 0.900 95 T CB 0.047 68.873 68.868 -0.070 0.000 1.132 95 T HN 0.406 nan 8.240 nan 0.000 0.531 96 K N 1.166 121.535 120.400 -0.052 0.000 2.057 96 K HA 0.033 4.354 4.320 0.002 0.000 0.207 96 K C 1.008 177.582 176.600 -0.043 0.000 1.049 96 K CA 0.958 57.221 56.287 -0.041 0.000 0.931 96 K CB 0.058 32.537 32.500 -0.035 0.000 0.714 96 K HN 0.424 nan 8.250 nan 0.000 0.440 97 K N -0.294 120.076 120.400 -0.051 0.000 2.259 97 K HA 0.319 4.640 4.320 0.002 0.000 0.249 97 K C 0.027 176.597 176.600 -0.050 0.000 0.942 97 K CA -0.056 56.202 56.287 -0.048 0.000 0.816 97 K CB 1.754 34.224 32.500 -0.051 0.000 1.155 97 K HN 0.172 nan 8.250 nan 0.000 0.428 98 G N 2.276 111.052 108.800 -0.040 0.000 2.633 98 G HA2 -0.294 3.667 3.960 0.002 0.000 0.263 98 G HA3 -0.294 3.667 3.960 0.002 0.000 0.263 98 G C -0.125 174.751 174.900 -0.040 0.000 1.310 98 G CA 0.176 45.254 45.100 -0.036 0.000 0.914 98 G HN 0.784 nan 8.290 nan 0.000 0.569 99 N N -0.218 118.460 118.700 -0.037 0.000 2.143 99 N HA 0.065 4.806 4.740 0.002 0.000 0.222 99 N C 0.457 175.941 175.510 -0.043 0.000 1.264 99 N CA 0.093 53.120 53.050 -0.039 0.000 0.897 99 N CB 0.992 39.463 38.487 -0.027 0.000 1.092 99 N HN 0.595 nan 8.380 nan 0.000 0.516 100 K N 2.497 122.871 120.400 -0.044 0.000 2.258 100 K HA 0.299 4.621 4.320 0.002 0.000 0.284 100 K C -2.583 173.951 176.600 -0.111 0.000 1.051 100 K CA -1.406 54.854 56.287 -0.044 0.000 0.923 100 K CB 0.911 33.399 32.500 -0.019 0.000 1.046 100 K HN -0.180 nan 8.250 nan 0.000 0.474 101 P HA 0.078 nan 4.420 nan 0.000 0.281 101 P C -1.393 175.528 177.300 -0.632 0.000 1.252 101 P CA -0.389 62.453 63.100 -0.430 0.000 0.778 101 P CB 0.842 32.204 31.700 -0.563 0.000 0.895 102 D N 2.264 122.389 120.400 -0.458 0.000 2.396 102 D HA 0.188 4.830 4.640 0.002 0.000 0.225 102 D C -0.675 175.502 176.300 -0.205 0.000 1.121 102 D CA -0.385 53.468 54.000 -0.245 0.000 0.853 102 D CB -0.024 40.716 40.800 -0.101 0.000 1.043 102 D HN 0.130 nan 8.370 nan 0.000 0.500 103 F N 2.115 122.192 119.950 0.212 0.000 2.730 103 F HA 0.187 4.716 4.527 0.002 0.000 0.295 103 F C 1.542 177.429 175.800 0.145 0.000 1.143 103 F CA -0.450 57.681 58.000 0.220 0.000 1.367 103 F CB -0.285 38.891 39.000 0.294 0.000 0.970 103 F HN 0.493 nan 8.300 nan 0.000 0.514 104 H N 0.021 119.170 119.070 0.131 0.000 2.523 104 H HA -0.162 4.395 4.556 0.002 0.000 0.296 104 H C 1.879 177.184 175.328 -0.040 0.000 1.106 104 H CA 1.590 57.661 56.048 0.039 0.000 1.230 104 H CB -0.056 29.714 29.762 0.013 0.000 1.359 104 H HN 0.350 nan 8.280 nan 0.000 0.552 105 L N -0.842 120.397 121.223 0.027 0.000 2.640 105 L HA 0.300 4.642 4.340 0.002 0.000 0.230 105 L C 0.959 177.435 176.870 -0.656 0.000 1.123 105 L CA -0.244 54.417 54.840 -0.299 0.000 0.900 105 L CB 0.204 42.121 42.059 -0.237 0.000 1.146 105 L HN 0.145 nan 8.230 nan 0.000 0.484 106 A N 0.824 123.448 122.820 -0.327 0.000 2.371 106 A HA 0.166 4.487 4.320 0.002 0.000 0.257 106 A C 0.224 177.635 177.584 -0.287 0.000 1.089 106 A CA -0.173 51.664 52.037 -0.332 0.000 0.794 106 A CB 0.264 19.286 19.000 0.038 0.000 1.029 106 A HN 0.162 nan 8.150 nan 0.000 0.488 107 K N 2.073 122.326 120.400 -0.246 0.000 2.412 107 K HA 0.057 4.378 4.320 0.002 0.000 0.281 107 K C 0.462 177.017 176.600 -0.076 0.000 1.027 107 K CA -0.049 56.156 56.287 -0.136 0.000 0.989 107 K CB 0.392 32.835 32.500 -0.096 0.000 0.935 107 K HN 0.816 nan 8.250 nan 0.000 0.475 108 E N 4.924 125.081 120.200 -0.073 0.000 2.398 108 E HA 0.004 4.356 4.350 0.002 0.000 0.263 108 E C -1.937 174.660 176.600 -0.004 0.000 1.046 108 E CA -1.650 54.707 56.400 -0.071 0.000 0.908 108 E CB 0.235 29.894 29.700 -0.069 0.000 0.963 108 E HN 0.429 nan 8.360 nan 0.000 0.431 109 P HA -0.320 nan 4.420 nan 0.000 0.214 109 P C 0.922 178.303 177.300 0.134 0.000 0.989 109 P CA 1.813 64.975 63.100 0.104 0.000 1.008 109 P CB -0.100 31.610 31.700 0.017 0.000 0.747 110 N N -0.422 118.309 118.700 0.051 0.000 2.011 110 N HA -0.197 4.545 4.740 0.002 0.000 0.199 110 N C 1.639 177.159 175.510 0.017 0.000 1.047 110 N CA 1.445 54.506 53.050 0.018 0.000 0.863 110 N CB -1.067 37.423 38.487 0.006 0.000 1.056 110 N HN 0.390 nan 8.380 nan 0.000 0.427 111 E N 0.833 121.053 120.200 0.033 0.000 2.114 111 E HA -0.197 4.155 4.350 0.002 0.000 0.199 111 E C 1.880 178.546 176.600 0.109 0.000 1.008 111 E CA 1.433 57.868 56.400 0.059 0.000 0.810 111 E CB -0.172 29.554 29.700 0.043 0.000 0.739 111 E HN 0.434 nan 8.360 nan 0.000 0.456 112 A N 1.355 124.252 122.820 0.127 0.000 1.874 112 A HA -0.098 4.224 4.320 0.002 0.000 0.214 112 A C 2.191 179.806 177.584 0.051 0.000 1.189 112 A CA 0.802 52.981 52.037 0.237 0.000 0.615 112 A CB -0.616 18.605 19.000 0.368 0.000 0.830 112 A HN 0.226 nan 8.150 nan 0.000 0.443 113 L N -0.559 120.449 121.223 -0.358 0.000 2.113 113 L HA -0.227 4.114 4.340 0.002 0.000 0.221 113 L C 1.950 178.511 176.870 -0.516 0.000 1.084 113 L CA 2.439 56.546 54.840 -1.223 0.000 0.787 113 L CB -0.486 41.212 42.059 -0.603 0.000 0.893 113 L HN 0.378 nan 8.230 nan 0.000 0.440 114 I N -2.155 118.323 120.570 -0.153 0.000 3.645 114 I HA -0.033 4.139 4.170 0.002 0.000 0.300 114 I C 1.923 178.084 176.117 0.073 0.000 1.260 114 I CA 0.521 61.797 61.300 -0.040 0.000 1.365 114 I CB -0.190 37.790 38.000 -0.034 0.000 1.077 114 I HN 0.281 nan 8.210 nan 0.000 0.439 115 F N -0.502 119.476 119.950 0.047 0.000 2.325 115 F HA -0.222 4.306 4.527 0.002 0.000 0.299 115 F C 2.233 178.185 175.800 0.254 0.000 1.090 115 F CA 1.406 59.500 58.000 0.157 0.000 1.392 115 F CB -0.201 38.922 39.000 0.204 0.000 1.053 115 F HN 0.214 nan 8.300 nan 0.000 0.521 116 Y N 1.198 121.685 120.300 0.310 0.000 2.114 116 Y HA -0.200 4.351 4.550 0.002 0.000 0.284 116 Y C 2.368 178.371 175.900 0.172 0.000 1.119 116 Y CA 2.013 60.292 58.100 0.300 0.000 1.108 116 Y CB -1.007 37.628 38.460 0.292 0.000 0.995 116 Y HN -0.082 nan 8.280 nan 0.000 0.491 117 N N 0.597 119.342 118.700 0.074 0.000 2.258 117 N HA -0.239 4.502 4.740 0.002 0.000 0.187 117 N C 1.942 177.422 175.510 -0.050 0.000 1.012 117 N CA 2.083 55.105 53.050 -0.048 0.000 0.870 117 N CB -0.368 38.119 38.487 -0.000 0.000 0.977 117 N HN 0.589 nan 8.380 nan 0.000 0.434 118 K N 1.499 121.882 120.400 -0.029 0.000 2.057 118 K HA -0.030 4.292 4.320 0.002 0.000 0.206 118 K C 1.954 178.624 176.600 0.117 0.000 1.050 118 K CA 1.015 57.265 56.287 -0.063 0.000 0.935 118 K CB -0.638 31.710 32.500 -0.253 0.000 0.715 118 K HN 0.044 nan 8.250 nan 0.000 0.439 119 I N 1.185 121.853 120.570 0.162 0.000 2.202 119 I HA -0.158 4.014 4.170 0.002 0.000 0.242 119 I C 2.546 178.809 176.117 0.244 0.000 1.091 119 I CA 1.071 62.516 61.300 0.243 0.000 1.368 119 I CB -1.062 37.097 38.000 0.266 0.000 1.058 119 I HN 0.244 nan 8.210 nan 0.000 0.410 120 I N 1.074 121.672 120.570 0.048 0.000 2.236 120 I HA -0.358 3.813 4.170 0.002 0.000 0.249 120 I C 2.113 178.315 176.117 0.142 0.000 1.102 120 I CA 1.642 62.960 61.300 0.030 0.000 1.365 120 I CB -0.566 37.329 38.000 -0.175 0.000 1.051 120 I HN 0.223 nan 8.210 nan 0.000 0.420 121 D N 0.621 121.082 120.400 0.101 0.000 2.077 121 D HA -0.214 4.427 4.640 0.002 0.000 0.193 121 D C 2.075 178.450 176.300 0.125 0.000 0.989 121 D CA 1.137 55.193 54.000 0.093 0.000 0.831 121 D CB -0.224 40.609 40.800 0.055 0.000 0.979 121 D HN 0.153 nan 8.370 nan 0.000 0.449 122 E N -0.677 119.615 120.200 0.154 0.000 2.333 122 E HA -0.157 4.194 4.350 0.002 0.000 0.200 122 E C 1.537 178.121 176.600 -0.028 0.000 1.010 122 E CA 0.680 57.125 56.400 0.076 0.000 0.841 122 E CB -0.316 29.420 29.700 0.060 0.000 0.757 122 E HN 0.262 nan 8.360 nan 0.000 0.508 123 F N 0.466 120.434 119.950 0.029 0.000 2.094 123 F HA 0.015 4.544 4.527 0.003 0.000 0.291 123 F C 2.119 177.958 175.800 0.065 0.000 1.109 123 F CA 1.367 59.390 58.000 0.039 0.000 1.221 123 F CB -0.167 38.845 39.000 0.019 0.000 1.014 123 F HN -0.052 nan 8.300 nan 0.000 0.473 124 K N 0.133 120.674 120.400 0.235 0.000 2.032 124 K HA -0.227 4.094 4.320 0.002 0.000 0.209 124 K C 2.075 178.724 176.600 0.082 0.000 1.048 124 K CA 1.613 57.968 56.287 0.113 0.000 0.927 124 K CB -0.278 32.254 32.500 0.053 0.000 0.712 124 K HN 0.088 nan 8.250 nan 0.000 0.441 125 K N 1.121 121.566 120.400 0.075 0.000 2.074 125 K HA -0.203 4.118 4.320 0.002 0.000 0.209 125 K C 2.019 178.651 176.600 0.053 0.000 1.048 125 K CA 1.593 57.911 56.287 0.051 0.000 0.926 125 K CB 0.109 32.639 32.500 0.049 0.000 0.713 125 K HN 0.195 nan 8.250 nan 0.000 0.444 126 Q N -1.808 118.027 119.800 0.059 0.000 2.424 126 Q HA -0.089 4.253 4.340 0.002 0.000 0.204 126 Q C 0.681 176.769 176.000 0.147 0.000 0.933 126 Q CA 0.577 56.410 55.803 0.049 0.000 0.929 126 Q CB 0.461 29.177 28.738 -0.035 0.000 1.037 126 Q HN 0.363 nan 8.270 nan 0.000 0.511 127 Y N -0.655 119.655 120.300 0.017 0.000 3.312 127 Y HA 0.302 4.853 4.550 0.002 0.000 0.180 127 Y C -0.869 175.050 175.900 0.031 0.000 0.891 127 Y CA 0.105 58.224 58.100 0.031 0.000 1.762 127 Y CB 0.929 39.431 38.460 0.070 0.000 1.441 127 Y HN -0.078 nan 8.280 nan 0.000 0.362 128 N N 0.852 119.403 118.700 -0.248 0.000 3.186 128 N HA 0.073 4.815 4.740 0.002 0.000 0.230 128 N C -0.656 174.715 175.510 -0.230 0.000 1.062 128 N CA 0.379 53.217 53.050 -0.353 0.000 1.084 128 N CB 0.994 39.083 38.487 -0.664 0.000 1.662 128 N HN 0.328 nan 8.380 nan 0.000 0.627 129 D N 1.267 121.593 120.400 -0.123 0.000 2.158 129 D HA -0.130 4.512 4.640 0.002 0.000 0.197 129 D C 0.364 176.611 176.300 -0.089 0.000 0.995 129 D CA 1.673 55.628 54.000 -0.075 0.000 0.846 129 D CB 0.365 41.135 40.800 -0.050 0.000 0.941 129 D HN 0.530 nan 8.370 nan 0.000 0.456 130 D N -1.031 119.298 120.400 -0.119 0.000 2.339 130 D HA 0.005 4.646 4.640 0.002 0.000 0.217 130 D C 1.328 177.555 176.300 -0.122 0.000 1.050 130 D CA 0.208 54.149 54.000 -0.099 0.000 0.856 130 D CB 0.317 41.068 40.800 -0.081 0.000 0.922 130 D HN 0.134 nan 8.370 nan 0.000 0.518 131 K N 0.141 120.414 120.400 -0.212 0.000 2.353 131 K HA 0.180 4.501 4.320 0.002 0.000 0.195 131 K C 0.383 176.949 176.600 -0.057 0.000 1.031 131 K CA -0.097 56.069 56.287 -0.202 0.000 1.079 131 K CB 1.423 33.545 32.500 -0.629 0.000 0.857 131 K HN 0.092 nan 8.250 nan 0.000 0.535 132 I N 2.033 122.567 120.570 -0.061 0.000 2.339 132 I HA 0.229 4.401 4.170 0.002 0.000 0.290 132 I C -0.273 175.815 176.117 -0.049 0.000 0.994 132 I CA -0.805 60.477 61.300 -0.031 0.000 1.191 132 I CB 1.323 39.321 38.000 -0.004 0.000 1.343 132 I HN -0.264 nan 8.210 nan 0.000 0.458 133 K N 6.354 126.719 120.400 -0.058 0.000 2.203 133 K HA 0.671 4.992 4.320 0.002 0.000 0.251 133 K C -0.231 176.340 176.600 -0.049 0.000 0.944 133 K CA -0.513 55.749 56.287 -0.042 0.000 0.829 133 K CB 2.236 34.718 32.500 -0.031 0.000 1.125 133 K HN 0.496 nan 8.250 nan 0.000 0.430 134 I N -2.146 118.424 120.570 0.000 0.000 3.264 134 I HA 0.754 4.926 4.170 0.002 0.000 0.309 134 I C 0.161 176.333 176.117 0.093 0.000 1.099 134 I CA -0.804 60.536 61.300 0.066 0.000 0.989 134 I CB 1.132 39.206 38.000 0.122 0.000 1.250 134 I HN 0.599 nan 8.210 nan 0.000 0.478 135 G N 0.942 109.841 108.800 0.164 0.000 2.782 135 G HA2 0.384 4.345 3.960 0.002 0.000 0.201 135 G HA3 0.384 4.345 3.960 0.002 0.000 0.201 135 G C -0.804 174.167 174.900 0.118 0.000 1.374 135 G CA -0.588 44.569 45.100 0.095 0.000 1.039 135 G HN 0.721 nan 8.290 nan 0.000 0.576 136 K N 0.300 120.742 120.400 0.070 0.000 2.499 136 K HA 0.291 4.612 4.320 0.002 0.000 0.215 136 K C -0.691 175.965 176.600 0.093 0.000 1.041 136 K CA -0.706 55.638 56.287 0.094 0.000 1.031 136 K CB 0.124 32.659 32.500 0.059 0.000 1.479 136 K HN 0.294 nan 8.250 nan 0.000 0.518 137 F N 1.995 121.920 119.950 -0.043 0.000 2.480 137 F HA -0.194 4.335 4.527 0.002 0.000 0.409 137 F C 1.407 177.169 175.800 -0.065 0.000 0.979 137 F CA 2.507 60.418 58.000 -0.150 0.000 1.184 137 F CB 0.398 39.307 39.000 -0.151 0.000 0.925 137 F HN 0.870 nan 8.300 nan 0.000 0.543 138 G N 3.632 112.205 108.800 -0.378 0.000 2.417 138 G HA2 -0.317 3.644 3.960 0.002 0.000 0.233 138 G HA3 -0.317 3.644 3.960 0.002 0.000 0.233 138 G C 0.306 175.178 174.900 -0.047 0.000 1.103 138 G CA 0.140 45.151 45.100 -0.148 0.000 0.647 138 G HN 0.734 nan 8.290 nan 0.000 0.512 139 N N 0.154 118.852 118.700 -0.002 0.000 2.445 139 N HA 0.401 5.143 4.740 0.002 0.000 0.264 139 N C -0.179 175.361 175.510 0.051 0.000 1.227 139 N CA -0.305 52.771 53.050 0.045 0.000 0.963 139 N CB 0.783 39.305 38.487 0.058 0.000 1.188 139 N HN 0.325 nan 8.380 nan 0.000 0.491 140 Y N 0.793 121.091 120.300 -0.003 0.000 2.511 140 Y HA 0.139 4.691 4.550 0.002 0.000 0.332 140 Y C -0.286 175.615 175.900 0.002 0.000 1.177 140 Y CA 0.408 58.507 58.100 -0.003 0.000 1.422 140 Y CB 0.385 38.846 38.460 0.000 0.000 1.271 140 Y HN 0.351 nan 8.280 nan 0.000 0.550 141 M N 5.642 124.707 119.600 -0.893 0.000 2.327 141 M HA 0.221 4.702 4.480 0.002 0.000 0.298 141 M C -1.322 174.535 176.300 -0.739 0.000 1.065 141 M CA -0.687 54.244 55.300 -0.615 0.000 0.916 141 M CB 2.058 34.493 32.600 -0.275 0.000 1.630 141 M HN 0.699 nan 8.290 nan 0.000 0.442 142 N N 2.656 121.108 118.700 -0.412 0.000 2.425 142 N HA 0.596 5.338 4.740 0.002 0.000 0.268 142 N C -1.750 173.699 175.510 -0.101 0.000 0.991 142 N CA -0.352 52.576 53.050 -0.203 0.000 0.931 142 N CB 0.756 39.203 38.487 -0.066 0.000 1.130 142 N HN 0.488 nan 8.380 nan 0.000 0.493 143 I N 2.589 123.124 120.570 -0.058 0.000 2.537 143 I HA 0.202 4.373 4.170 0.002 0.000 0.276 143 I C -0.734 175.388 176.117 0.008 0.000 1.063 143 I CA -0.729 60.562 61.300 -0.015 0.000 1.144 143 I CB 1.059 39.073 38.000 0.024 0.000 1.252 143 I HN 0.392 nan 8.210 nan 0.000 0.480 144 D N 5.500 125.902 120.400 0.003 0.000 2.412 144 D HA 0.186 4.828 4.640 0.002 0.000 0.257 144 D C -0.077 176.229 176.300 0.010 0.000 1.217 144 D CA 0.462 54.468 54.000 0.009 0.000 0.897 144 D CB 1.264 42.067 40.800 0.005 0.000 1.132 144 D HN 0.093 nan 8.370 nan 0.000 0.493 145 V N 2.427 122.353 119.914 0.020 0.000 2.823 145 V HA 0.375 4.496 4.120 0.002 0.000 0.312 145 V C 0.343 176.448 176.094 0.017 0.000 1.072 145 V CA -0.749 61.562 62.300 0.019 0.000 0.937 145 V CB 2.459 34.307 31.823 0.042 0.000 1.013 145 V HN 0.410 nan 8.190 nan 0.000 0.430 146 T N 3.721 118.280 114.554 0.009 0.000 2.821 146 T HA 0.337 4.688 4.350 0.002 0.000 0.307 146 T C -0.095 174.613 174.700 0.013 0.000 1.034 146 T CA -0.427 61.680 62.100 0.012 0.000 0.953 146 T CB -0.050 68.823 68.868 0.009 0.000 0.968 146 T HN 0.602 nan 8.240 nan 0.000 0.462 147 N N 3.166 121.876 118.700 0.017 0.000 2.497 147 N HA 0.102 4.844 4.740 0.002 0.000 0.271 147 N C -0.767 174.751 175.510 0.013 0.000 1.142 147 N CA -0.254 52.803 53.050 0.012 0.000 0.965 147 N CB 1.131 39.628 38.487 0.017 0.000 1.077 147 N HN 0.518 nan 8.380 nan 0.000 0.462 148 D N 1.151 121.554 120.400 0.004 0.000 2.373 148 D HA 0.436 5.078 4.640 0.002 0.000 0.227 148 D C 0.860 177.165 176.300 0.008 0.000 1.091 148 D CA 0.123 54.136 54.000 0.022 0.000 0.840 148 D CB 0.468 41.293 40.800 0.041 0.000 1.060 148 D HN 0.788 nan 8.370 nan 0.000 0.502 149 G N 4.715 113.538 108.800 0.039 0.000 2.472 149 G HA2 -0.152 3.810 3.960 0.002 0.000 0.217 149 G HA3 -0.152 3.810 3.960 0.002 0.000 0.217 149 G C -1.882 173.044 174.900 0.044 0.000 2.125 149 G CA -0.155 44.979 45.100 0.056 0.000 1.637 149 G HN 0.613 nan 8.290 nan 0.000 0.548 150 P HA 0.694 nan 4.420 nan 0.000 0.276 150 P C -1.036 176.256 177.300 -0.013 0.000 1.261 150 P CA -0.317 62.785 63.100 0.004 0.000 0.800 150 P CB 1.905 33.608 31.700 0.006 0.000 1.066 151 V N 0.608 120.480 119.914 -0.068 0.000 2.419 151 V HA 0.261 4.382 4.120 0.002 0.000 0.287 151 V C -0.151 175.873 176.094 -0.116 0.000 1.017 151 V CA -0.251 61.971 62.300 -0.129 0.000 0.844 151 V CB 1.378 33.023 31.823 -0.298 0.000 1.011 151 V HN 0.629 nan 8.190 nan 0.000 0.429 152 T N 6.388 120.904 114.554 -0.063 0.000 2.791 152 T HA 0.652 5.003 4.350 0.002 0.000 0.288 152 T C -0.350 174.339 174.700 -0.019 0.000 0.999 152 T CA -0.140 61.946 62.100 -0.023 0.000 0.952 152 T CB 0.962 69.841 68.868 0.018 0.000 0.938 152 T HN 0.271 nan 8.240 nan 0.000 0.444 153 I N 3.319 123.874 120.570 -0.025 0.000 2.577 153 I HA 0.521 4.692 4.170 0.002 0.000 0.305 153 I C -0.760 175.412 176.117 0.091 0.000 0.986 153 I CA -1.040 60.258 61.300 -0.004 0.000 1.189 153 I CB 1.304 39.257 38.000 -0.079 0.000 1.355 153 I HN 0.589 nan 8.210 nan 0.000 0.476 154 Y N 5.747 126.032 120.300 -0.024 0.000 2.354 154 Y HA 0.710 5.261 4.550 0.002 0.000 0.330 154 Y C -1.381 174.517 175.900 -0.003 0.000 1.011 154 Y CA -0.724 57.369 58.100 -0.011 0.000 1.099 154 Y CB 1.076 39.525 38.460 -0.019 0.000 1.179 154 Y HN 0.406 nan 8.280 nan 0.000 0.442 155 I N 5.606 125.725 120.570 -0.753 0.000 2.569 155 I HA 0.347 4.518 4.170 0.002 0.000 0.296 155 I C -1.107 174.520 176.117 -0.817 0.000 1.028 155 I CA -0.804 60.153 61.300 -0.571 0.000 1.082 155 I CB 1.921 39.808 38.000 -0.187 0.000 1.264 155 I HN 0.579 nan 8.210 nan 0.000 0.429 156 D N 2.383 122.512 120.400 -0.451 0.000 2.481 156 D HA 0.250 4.892 4.640 0.002 0.000 0.244 156 D C 0.599 176.776 176.300 -0.206 0.000 1.057 156 D CA -0.283 53.555 54.000 -0.270 0.000 0.848 156 D CB 2.351 43.116 40.800 -0.058 0.000 1.388 156 D HN 0.682 nan 8.370 nan 0.000 0.475 157 T N -0.157 114.229 114.554 -0.280 0.000 3.031 157 T HA -0.055 4.296 4.350 0.002 0.000 0.254 157 T C 1.256 175.807 174.700 -0.248 0.000 1.060 157 T CA 0.532 62.430 62.100 -0.336 0.000 1.135 157 T CB -0.282 68.384 68.868 -0.338 0.000 0.896 157 T HN 0.397 nan 8.240 nan 0.000 0.472 158 H N 2.155 121.180 119.070 -0.074 0.000 2.571 158 H HA 0.140 4.697 4.556 0.002 0.000 0.283 158 H C 0.216 175.512 175.328 -0.054 0.000 1.075 158 H CA 0.472 56.477 56.048 -0.072 0.000 1.191 158 H CB -0.361 29.362 29.762 -0.065 0.000 1.309 158 H HN 0.539 nan 8.280 nan 0.000 0.628 159 D N -0.093 120.309 120.400 0.002 0.000 2.440 159 D HA 0.229 4.870 4.640 0.002 0.000 0.216 159 D C 0.679 176.944 176.300 -0.058 0.000 1.150 159 D CA 0.138 54.134 54.000 -0.006 0.000 0.832 159 D CB 1.414 42.216 40.800 0.004 0.000 0.992 159 D HN 0.291 nan 8.370 nan 0.000 0.502 160 I N -0.002 120.501 120.570 -0.111 0.000 3.074 160 I HA 0.233 4.404 4.170 0.002 0.000 0.310 160 I C -0.005 176.031 176.117 -0.135 0.000 1.153 160 I CA -0.903 60.293 61.300 -0.174 0.000 0.993 160 I CB 2.518 40.277 38.000 -0.401 0.000 1.237 160 I HN -0.284 nan 8.210 nan 0.000 0.443 161 N N 0.000 118.632 118.700 -0.113 0.000 1.763 161 N HA 0.000 4.741 4.740 0.002 0.000 0.220 161 N CA 0.000 53.012 53.050 -0.064 0.000 0.885 161 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667